GENERAL INFO

Title: Sulfoxaflor_CONF23_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352599
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H10F3N3OS
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 N6 1.558502
S1 C12 1.773667
S1 O5 1.456227
S1 C9 1.838974
F2 C17 1.332295
F3 C17 1.338414
F4 C17 1.327916
N6 C18 1.323451
N7 C16 1.322385
N7 C14 1.318430
N8 C18 1.157705
C9 H19 1.095036
C9 C11 1.526183
C9 C10 1.496980
C10 C13 1.387223
C10 C14 1.397388
C11 H22 1.087817
C11 H21 1.087649
C11 H20 1.089255
C12 H23 1.085773
C12 H24 1.087618
C12 H25 1.088382
C13 C15 1.385573
C13 H26 1.083824
C14 H27 1.084370
C15 C16 1.383800
C15 H28 1.079986
C16 C17 1.509806

Total SCF energy

Value Units
Total Energy -1324.34419821 Eh
Nuclear Repulsion 1517.30736791 Eh
Electronic Energy -2841.65156612 Eh
One Electron Energy -4832.50736829 Eh
Two Electron Energy 1990.85580217 Eh
Potential Energy -2644.35562856 Eh
Kinetic Energy 1320.01143035 Eh
Virial Ratio 2.00328237
Dispersion correction -0.014681332 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.46740 24.78156 0.31417
y -8.76368 6.87179 -1.89190
z -6.08709 3.15560 -2.93149
μ [Debye] 8.90413

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1324.34419821 Eh
Final Single Point Energy -1324.35887954
Nuclear Repulsion 1517.30736791 Eh
Dispersion correction -0.014681332 Eh

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